2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid

C28H25N3O6S — CID 175302449

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1ccc(S(=O)(=O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C(Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C28H25N3O6S/c1-18-10-12-20(13-11-18)38(35,36)31(26(27(32)33)14-19-15-29-17-30-19)28(34)37-16-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-13,15,17,25-26H,14,16H2,1H3,(H,29,30)(H,32,33)
InChIKeyWUZDRPUZPZUUKI-UHFFFAOYSA-N
MW531.59 g/mol
LogP4.35
Rot. Bonds8

About 2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 175302449) has the molecular formula C28H25N3O6S and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID175302449
Molecular FormulaC28H25N3O6S
Molecular Weight531.59 g/mol
Exact Mass531.15
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1ccc(S(=O)(=O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C(Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C28H25N3O6S/c1-18-10-12-20(13-11-18)38(35,36)31(26(27(32)33)14-19-15-29-17-30-19)28(34)37-16-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-13,15,17,25-26H,14,16H2,1H3,(H,29,30)(H,32,33)
InChIKeyWUZDRPUZPZUUKI-UHFFFAOYSA-N
XLogP4.35
TPSA129.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156821846
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid
CID 156821859
(2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 56924153
methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate
CID 23385665
(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid
CID 91237928
2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 23385770
(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 21129682
[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate
CID 45146846
benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate
CID 139728374
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
3-(5-chloro-3-pyridinyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155695585
(2S)-6-amino-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 175733762

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 175302449) is 2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid is Cc1ccc(S(=O)(=O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C(Cc2cnc[nH]2)C(=O)O)cc1.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is WUZDRPUZPZUUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6S/c1-18-10-12-20(13-11-18)38(35,36)31(26(27(32)33)14-19-15-29-17-30-19)28(34)37-16-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-13,15,17,25-26H,14,16H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 531.59 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 175302449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).